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Abstract:

A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical bonding has been rationalized in terms of aromaticity, antiaromaticity and conflicting aromaticity. Here, we study these systems by means of our recently proposed orbital localization procedure based on the partitioning of the space according to the electron localization function (ELF) topology. The results are compared with those obtained from the adaptive natural density partitioning (AdNDP) method, which is a most extensively tested orbital localization procedure. Minor discrepancies have been found, especially in large clusters. In those cases, an alternative set of localized AdNDP orbitals recovered the representation obtained by ELF localization procedure. These results support the need for multicenter bonding incorporation into the localization models for rationalizing chemical bonding in atomic clusters. Additionally, the aromatic character of the clusters, when it is present, is adequately supported by the more classical treatment based on the ELF topological analysis. © 2015, Springer-Verlag Berlin Heidelberg.

Registro:

Documento: Artículo
Título:Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
Autor:Oña, O.B.; Torres-Vega, J.J.; Torre, A.; Lain, L.; Alcoba, D.R.; Vásquez-Espinal, A.; Tiznado, W.
Filiación:Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, La Plata, 1900, Argentina
Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile
Departamento de Química Física, Universidad del País Vasco, Apdo. 644, Bilbao, 48080, Spain
Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Departamento de Ciencias Químicas, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile
Palabras clave:Boron clusters; Chemical bonding; Electron localization function; Localized orbitals
Año:2015
Volumen:134
Número:3
DOI: http://dx.doi.org/10.1007/s00214-015-1627-5
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n3_p_Ona

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Citas:

---------- APA ----------
Oña, O.B., Torres-Vega, J.J., Torre, A., Lain, L., Alcoba, D.R., Vásquez-Espinal, A. & Tiznado, W. (2015) . Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology. Theoretical Chemistry Accounts, 134(3).
http://dx.doi.org/10.1007/s00214-015-1627-5
---------- CHICAGO ----------
Oña, O.B., Torres-Vega, J.J., Torre, A., Lain, L., Alcoba, D.R., Vásquez-Espinal, A., et al. "Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology" . Theoretical Chemistry Accounts 134, no. 3 (2015).
http://dx.doi.org/10.1007/s00214-015-1627-5
---------- MLA ----------
Oña, O.B., Torres-Vega, J.J., Torre, A., Lain, L., Alcoba, D.R., Vásquez-Espinal, A., et al. "Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology" . Theoretical Chemistry Accounts, vol. 134, no. 3, 2015.
http://dx.doi.org/10.1007/s00214-015-1627-5
---------- VANCOUVER ----------
Oña, O.B., Torres-Vega, J.J., Torre, A., Lain, L., Alcoba, D.R., Vásquez-Espinal, A., et al. Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology. Theor. Chem. Acc. 2015;134(3).
http://dx.doi.org/10.1007/s00214-015-1627-5